(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid

C22H25NO7 — CID 58646642

IUPAC(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](OC)C(=O)O)cc1
InChIInChI=1S/C22H25NO7/c1-28-19(21(25)26)13-16-8-10-17(11-9-16)30-14-20(24)23-18(22(27)29-2)12-15-6-4-3-5-7-15/h3-11,18-19H,12-14H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m1/s1
InChIKeyLGWJZUHWCFYDGR-MOPGFXCFSA-N
MW415.44 g/mol
LogP1.61
Rot. Bonds11

About (2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid

(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 58646642) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID58646642
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](OC)C(=O)O)cc1
InChIInChI=1S/C22H25NO7/c1-28-19(21(25)26)13-16-8-10-17(11-9-16)30-14-20(24)23-18(22(27)29-2)12-15-6-4-3-5-7-15/h3-11,18-19H,12-14H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m1/s1
InChIKeyLGWJZUHWCFYDGR-MOPGFXCFSA-N
XLogP1.61
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-3-[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]propanoic acid
CID 23132719
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177937
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9229576
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
ethyl 2-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]-3-phenylpropanoate
CID 48680471
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299
methyl (2R)-3-hydroxy-2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]propanoate
CID 9277684
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid (CID 58646642) is (2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid is COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](OC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is LGWJZUHWCFYDGR-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H25NO7/c1-28-19(21(25)26)13-16-8-10-17(11-9-16)30-14-20(24)23-18(22(27)29-2)12-15-6-4-3-5-7-15/h3-11,18-19H,12-14H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid?
(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 415.44 g/mol, XLogP of 1.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58646642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).